Navigation

HEAS Data Platform · Materials Science Database

Cs2K3Hg4

Alexandria ALEX

Alex-ID: agm005641085 · Space group: P2_1/c (#14)

Basic Information

Formula
Cs2K3Hg4
Alex-ID
agm005641085
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
843.62
ų
Cell a
9.3912
Å
Cell b
9.7516
Å
Cell c
9.6685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K3Hg4
Cs
4.00 · 22.2%
K
6.00 · 33.3%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.1991
eV/atom
Corrected total energy
-16.5110
eV
Raw total energy
-16.5110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

KHg Cs2Hg

Computed at

2023-06-27 06:20:55.421170

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641085).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005641085
data_agm005641085
_cell_length_a     9.39115
_cell_length_b     9.75163
_cell_length_c     9.66848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.67812
_cell_volume       843.61747
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.56835 0.19080 0.32853 1.00000
  Cs2 Cs 0.93165 0.80920 0.82853 1.00000
  Cs3 Cs 0.43165 0.80920 0.67147 1.00000
  Cs4 Cs 0.06835 0.19080 0.17147 1.00000
  K1 K 0.00000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.74986 0.24985 0.82084 1.00000
  K4 K 0.75014 0.75015 0.32084 1.00000
  K5 K 0.25014 0.75015 0.17916 1.00000
  K6 K 0.24986 0.24985 0.67916 1.00000
  Hg1 Hg 0.87951 0.07396 0.53489 1.00000
  Hg2 Hg 0.62049 0.92604 0.03489 1.00000
  Hg3 Hg 0.12049 0.92604 0.46511 1.00000
  Hg4 Hg 0.37951 0.07396 0.96511 1.00000
  Hg5 Hg 0.88178 0.49697 0.11348 1.00000
  Hg6 Hg 0.61822 0.50303 0.61348 1.00000
  Hg7 Hg 0.11822 0.50303 0.88652 1.00000
  Hg8 Hg 0.38178 0.49697 0.38652 1.00000
Get direct link